SCHEMBL598100

SCHEMBL598100

CCCCCCCc1ccc2ccccc2c1

nearest known ligand 0.61

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SIGMAR1 Q99720 1/20 0.61
CYP1A2 P05177 2/20 0.59
CYP2A6 P11509 1/20 0.59
BCHE P06276 3/20 0.56
HDAC1 Q13547 1/20 0.55
HDAC8 Q9BY41 1/20 0.55
GPR3 P46089 1/20 0.53
ESR1 P03372 2/20 0.50
ADRA2A P08913 2/20 0.50
ADORA3 P0DMS8 2/20 0.50
TACR2 P21452 2/20 0.50
SLC6A2 P23975 2/20 0.50
SLC6A4 P31645 2/20 0.50
SLC6A3 Q01959 2/20 0.50
KDM4E B2RXH2 1/20 0.50
ALDH1A1 P00352 1/20 0.50
LMNA P02545 1/20 0.50
SHBG P04278 1/20 0.50
TP53 P04637 1/20 0.50
CYP3A4 P08684 1/20 0.50

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL28123519 1.00 SIGMAR1 (0.61) SIGMAR1CYP1A2CYP2A6BCHEHDAC1
SCHEMBL28175641 1.00 SIGMAR1 (0.61) SIGMAR1CYP1A2CYP2A6BCHEHDAC1
SCHEMBL9299473 1.00 SIGMAR1 (0.61) SIGMAR1CYP1A2CYP2A6BCHEHDAC1
SCHEMBL11515396 1.00 SIGMAR1 (0.61) SIGMAR1CYP1A2CYP2A6BCHEHDAC1
SCHEMBL6066140 1.00 SIGMAR1 (0.61) SIGMAR1CYP1A2CYP2A6BCHEHDAC1
SCHEMBL31490433 1.00 SIGMAR1 (0.61) SIGMAR1CYP1A2CYP2A6BCHEHDAC1
SCHEMBL598910 1.00 SIGMAR1 (0.61) SIGMAR1CYP1A2CYP2A6BCHEHDAC1
SCHEMBL598951 1.00 SIGMAR1 (0.61) SIGMAR1CYP1A2CYP2A6BCHEHDAC1
SCHEMBL598615 1.00 SIGMAR1 (0.61) SIGMAR1CYP1A2CYP2A6BCHEHDAC1
SCHEMBL598156 0.98 SIGMAR1 (0.62) SIGMAR1CYP1A2CYP2A6BCHEHDAC1

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 22 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-114956933-A Marker containing isotope oxygen atom and preparation method and application thereof 清华大学 2022-08-30 CN disclosed
CN-111517902-B Aerobic oxidation system containing sulfinic acid, sulfonic acid or derivatives thereof and photo-oxidation promoting method thereof 清华大学 2022-06-14 CN disclosed
CN-111517902-A Aerobic oxidation system containing sulfinic acid, sulfonic acid or derivatives thereof and photo-oxidation promoting method thereof 清华大学 2020-08-11 CN disclosed
WO-2020155595-A1 AEROBIC OXIDATION SYSTEM CONTAINING SULFINIC ACID, SULFONIC ACID OR DERIVATIVES THEREOF AND PHOTOCATALYTIC OXIDATION METHOD THEREFOR 清华大学 2020-08-06 WO disclosed
US-20120202766-A1 N4-ACYLCYTOSINE NUCLEOSIDES FOR TREATMENT OF VIRAL INFECTIONS PHARMASSET, INC. (US) 2012-08-09 US disclosed
US-8114997-B2 N4-acylcytosine nucleosides for treatment of viral infections PHARMASSET, INC. (US) 2012-02-14 US disclosed
US-RE42015-E1 N4-acylcytosine-1,3-dioxolane nucleosides for treatment of viral infections PHARMASSET, INC. (US) 2010-12-28 US disclosed
US-20090176730-A1 N4-ACYLCYTOSINE NUCLEOSIDES FOR TREATMENT OF VIRAL INFECTIONS PHARMASSET, INC. (US) 2009-07-09 US disclosed
EP-1569652-A4 N SP 4 /SP-ACYLCYTOSINE NUCLEOSIDES FOR TREATMENT OF VIRAL IINFECTIONS PHARMASSET INC (US) 2008-07-02 EP disclosed
US-20070078080-A1 N4-Acylcytosine Nucleosides for Treatment of Viral Infections GILEAD PHARMASSET LLC 2007-04-05 US disclosed
EP-1569652-A2 N SP 4 /SP-ACYLCYTOSINE NUCLEOSIDES FOR TREATMENT OF VIRAL IINFECTIONS Pharmasset Ltd. (BB) 2005-09-07 EP disclosed
US-6908924-B2 For therapy and prophylaxis of human immunodeficiency virus (HIV) and hepatitis B virus (HBV) infections, in human patients or other animal hosts PHARMASSET, INC. (US) 2005-06-21 US disclosed
US-20040214844-A1 N4-acylcytosine nucleosides for treatment of viral infections GILEAD PHARMASSET LLC 2004-10-28 US disclosed
EP-1461041-A2 PREPARATION OF INTERMEDIATES USEFUL IN THE SYNTHESIS OF ANTIVIRAL NUCLEOSIDES Pharmasset Ltd. (BB) 2004-09-29 EP disclosed
US-20030176319-A1 For therapy and prophylaxis of human immunodeficiency virus (HIV) and hepatitis B virus (HBV) infections, in human patients or other animal hosts GILEAD PHARMASSET LLC 2003-09-18 US disclosed
US-20030162992-A1 Reacting a 2,2-dialkoxyethyl halide with an appropriate carboxylate compound to obtain acetal compound; hydrolyzing the acetal to form the alpha -acyloxyacetaldehyde PHARMASSET, INC. 2003-08-28 US disclosed
WO-2003063771-A2 N4-ACYLCYTOSINE NUCLEOSIDES FOR TREATMENT OF VIRAL IINFECTIONS PHARMASSET LTD. (BB) 2003-08-07 WO disclosed
WO-2003051298-A2 PREPARATION OF INTERMEDIATES USEFUL IN THE SYNTHESIS OF ANTIVIRAL NUCLEOSIDES PHARMASSET LTD. (BB) 2003-06-26 WO disclosed
WO-2003051306-A2 N4-ACYLCYTOSINE-1,3-DIOXOLANE NUCLEOSIDES FOR TREATMENT OF VIRAL INFECTIONS PHARMASSET LTD. (BB) 2003-06-26 WO disclosed
EP-0244219-B1 TEMPERATURE HISTORY INDICATOR AND ITS MANUFACTURE MITSUI TOATSU CHEMICALS, Inc. (JP) 1992-10-21 EP disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (6 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20070078080-A1 N4-Acylcytosine Nucleosides for Treatment of Viral Infections ENTPD5, DUT, NT5C3B SIGMAR1 2761/4885CYP1A2 1240/4885CYP2A6 1327/4885
US-20090176730-A1 N4-ACYLCYTOSINE NUCLEOSIDES FOR TREATMENT OF VIRAL INFECTIONS ENTPD5, NT5C3B, PNP SIGMAR1 2979/4885CYP1A2 1415/4885CYP2A6 1388/4885
US-20030176319-A1 For therapy and prophylaxis of human immunodeficiency virus (HIV) and hepatitis B virus (HBV) infections, in human patients or other animal hosts ENTPD5, CDA, ADA SIGMAR1 3971/4885CYP1A2 810/4885CYP2A6 1101/4885
US-20040214844-A1 N4-acylcytosine nucleosides for treatment of viral infections ENTPD5, DUT, PNP SIGMAR1 3639/4885CYP1A2 1161/4885CYP2A6 1193/4885
US-20030162992-A1 Reacting a 2,2-dialkoxyethyl halide with an appropriate carboxylate compound to obtain acetal compound; hydrolyzing the acetal to form the alpha -acyloxyacetaldehyde DERA, DPYD, DHPS SIGMAR1 3046/4885CYP1A2 592/4885CYP2A6 1024/4885
US-20120202766-A1 N4-ACYLCYTOSINE NUCLEOSIDES FOR TREATMENT OF VIRAL INFECTIONS ENTPD5, DUT, NT5C3B SIGMAR1 2820/4885CYP1A2 1174/4885CYP2A6 1296/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.